2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]acetamide

• ChemBase ID: 221582
• Molecular Formular: C24H26N4O5
• Molecular Mass: 450.48704
• Monoisotopic Mass: 450.19031995
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O5/c1-32-20-11-18-19(12-21(20)33-2)26-15-28(24(18)31)14-22(29)25-9-7-23(30)27-10-8-16-5-3-4-6-17(16)13-27/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,25,29)
• InChIKey: NGYFTFDCDRBPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]acetamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164277492
• PubChem CID: 29147730

CALCULATED PROPERTIES

• Acid pKa: 14.737779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6470458
• LogD (pH = 7.4): 0.6475528
• Log P: 0.6475593
• Molar Refractivity: 123.8478 cm^3
• Polarizability: 46.075943 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds